(1-benzothiophen-2-ylmethyl)[(4-{2-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]methylamine

• ChemBase编号: 684595
• 分子式: C29H35N5O2S
• 平均质量: 517.6855
• 单一同位素质量: 517.25114639
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCN(CC1)CCOc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C29H35N5O2S/c1-22-18-27(32(3)30-22)29(35)34-14-12-33(13-15-34)16-17-36-25-10-8-23(9-11-25)20-31(2)21-26-19-24-6-4-5-7-28(24)37-26/h4-11,18-19H,12-17,20-21H2,1-3H3
• InChIKey: HCBDSOBJJUMJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)[(4-{2-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)[(4-{2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]methylamine
• 别名: (1-benzothien-2-ylmethyl)[4-(2-{4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}ethoxy)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20912233
• LogD (pH = 7.4): 2.4464514
• Log P: 3.915973
• 摩尔折射率: 161.184 cm^3
• 极化性: 58.42878 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.66
• LOG S: -4.71
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9